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Compound Detail

CHEMBL40527

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CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cccc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40527
Phase Preclinical
Structure Type MOL
InChI Key PKZYGOOSQHFETJ-OUKQBFOZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.7
MW (Da)
9.09
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H47NO
MW 413.69
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 23.0 nM 7.64 In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestina... 1578488

Literature References

PubMed DOI Target Context # Activities
1578488 10.1021/jm00087a016 Acyl-CoA:cholesterol acyltransferase 1
1578488 10.1021/jm00087a016 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine